CID 42608268

(+)-tormesol

Structural Information

Molecular Formula
C20H34O
SMILES
CC1=CC[C@]2(CC[C@H]([C@@H]2CC1)[C@](C)(CCCC(=C)C)O)C
InChI
InChI=1S/C20H34O/c1-15(2)7-6-12-20(5,21)18-11-14-19(4)13-10-16(3)8-9-17(18)19/h10,17-18,21H,1,6-9,11-14H2,2-5H3/t17-,18+,19-,20-/m0/s1
InChIKey
ZNHQIGBFRDTHDN-YRPNKDGESA-N
Compound name
(2S)-2-[(1R,3aR,8aS)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]-6-methylhept-6-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.26096 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.26824 172.1
[M+Na]+ 313.25018 174.4
[M-H]- 289.25368 175.1
[M+NH4]+ 308.29478 190.8
[M+K]+ 329.22412 173.0
[M+H-H2O]+ 273.25822 168.3
[M+HCOO]- 335.25916 185.1
[M+CH3COO]- 349.27481 204.9
[M+Na-2H]- 311.23563 171.3
[M]+ 290.26041 166.8
[M]- 290.26151 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.